(3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one

C27H21F3N6O3 — CID 157203063

IUPAC(3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one
SMILESCc1ccc(CC(=O)c2cc([C@@H](C)CC(=O)c3cnn4cc(-c5ccncn5)cnc34)no2)cc1C(F)(F)F
InChIInChI=1S/C27H21F3N6O3/c1-15-3-4-17(8-20(15)27(28,29)30)9-24(38)25-10-22(35-39-25)16(2)7-23(37)19-12-34-36-13-18(11-32-26(19)36)21-5-6-31-14-33-21/h3-6,8,10-14,16H,7,9H2,1-2H3/t16-/m0/s1
InChIKeyNJTJAAMMNJNWAA-INIZCTEOSA-N
MW534.50 g/mol
LogP5.30
Rot. Bonds8

About (3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one

(3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one (PubChem CID 157203063) has the molecular formula C27H21F3N6O3 and a molecular weight of 534.50 g/mol. Its IUPAC name is (3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one.

Molecular Properties

Compound Name(3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one
PubChem CID157203063
Molecular FormulaC27H21F3N6O3
Molecular Weight534.50 g/mol
Exact Mass534.16
IUPAC Name(3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one
SMILESCc1ccc(CC(=O)c2cc([C@@H](C)CC(=O)c3cnn4cc(-c5ccncn5)cnc34)no2)cc1C(F)(F)F
InChIInChI=1S/C27H21F3N6O3/c1-15-3-4-17(8-20(15)27(28,29)30)9-24(38)25-10-22(35-39-25)16(2)7-23(37)19-12-34-36-13-18(11-32-26(19)36)21-5-6-31-14-33-21/h3-6,8,10-14,16H,7,9H2,1-2H3/t16-/m0/s1
InChIKeyNJTJAAMMNJNWAA-INIZCTEOSA-N
XLogP5.30
TPSA116.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one with MolForge

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Related Compounds

Isoxazole 80
CID 23647349
Ddr1-IN-6
CID 139030530
3,5-Dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]isoxazole
CID 3011485
5-[3-(2,4-Bis-trifluoromethyl-phenyl)-isoxazol-5-ylmethyl]-2-(2,3-difluoro-phenyl)-5H-imidazo[4,5-d]pyridazine
CID 25138344
5-[3-(4-Butyl-phenyl)-isoxazol-5-ylmethyl]-2-(2,3-difluoro-phenyl)-5H-imidazo[4,5-d]pyridazine
CID 57616056
3-[2,4-Bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
CID 57616066
5-{1-[3-(2,4-Bis-trifluoromethyl-phenyl)-isoxazol-5-yl]-ethyl}-2-(2,3-difluoro-phenyl)-5H-imidazo[4,5-d]pyridazine
CID 57616067
2-[8-[2-[(5-Cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid
CID 71225530
3-(5-Cyclohexyl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 126591909
3-[5-(4-Fluorophenyl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 126592018
3-(5-Benzyl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 126592021
1-Benzyl-3-(5-cyclopropyl-1,2-oxazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 126592025

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one?
The IUPAC name of (3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one (CID 157203063) is (3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one.
What is the SMILES notation for (3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one?
The canonical SMILES for (3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one is Cc1ccc(CC(=O)c2cc([C@@H](C)CC(=O)c3cnn4cc(-c5ccncn5)cnc34)no2)cc1C(F)(F)F.
What is the InChIKey of (3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one?
The InChIKey is NJTJAAMMNJNWAA-INIZCTEOSA-N. The full InChI is InChI=1S/C27H21F3N6O3/c1-15-3-4-17(8-20(15)27(28,29)30)9-24(38)25-10-22(35-39-25)16(2)7-23(37)19-12-34-36-13-18(11-32-26(19)36)21-5-6-31-14-33-21/h3-6,8,10-14,16H,7,9H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one?
(3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one has a molecular weight of 534.50 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one is sourced from PubChem (CID 157203063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).